Combinatorial Library Design and Evaluation - Principles, Software Tools and Applications in Drug Discovery
Edited by Arup K Ghose and Vellarkad N Viswanadhan
Hardcover 648 pages, Illustrated ISBN 9780824704872
This book covers recent developments in rational drug discovery and
combinatorial library design with contributions from 50 leading scientists in
academia and industry who offer in-depth coverage of basic principles, design
strategies, methodologies, software tools and algorithm, and applications. It
outlines fundamentals of pharmacophore modelling and 3D Quantitative
Structure-Activity Relationships (QSAR), classical QSAR, and target protein
structure-based design methods. It will be of interest to organic, medicinal,
pharmaceutical, computational, protein, and peptide chemists and biochemists;
pharmacists; pharmacologists and molecular biologists as well as advanced
students in these disciplines.
Introduction - library design concepts and implementation strategies.
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Part 1 Design principles: fundamentals of pharmacophore modelling for combinatorial chemistry;
pharmacophore modelling for combinatorial chemistry;
quantitative structure-activity relationships (QSAR) - versatile tool in drug design;
quantitative structure-activity relationships (QSAR) - a review of 3D QSAR;
binding energy landscapes of ligand-protein complexes and molecular docking - principles, methods and validation
fast continuum electrostatics methods for structure-based ligand design;
quo vadis, scoring functions? toward an integrated pharmacokinetic and binding affinity prediction framework.
Part 2 Current methods and software tools:
knowledge-based approaches for the design of small molecule libraries for drug discovery;
drug-likeness profiles of chemical libraries;
tools for designing diverse, drug-like, cost-effective combinatorial libraries;
relative and asbolute diversity analysis of combinatorial libraries;
rational combinatorial library design and database mining using inverse QSAR approach;
dissimilarity-based compound selection for library design;
pharmacore-based approaches to combinatorial library design;
high throughput conformational sampling and fuzzy similarity metrics - a novel approach to similarity searching
and focused combinatorial library design and its role in the drug discovery laboratory.
Part 3 Applications: applications of cell-based diversity methods to combinatorial library design; structure based
combinatorial library design and screening - applications of the multiple copy simultaneous search method;
genetic algorithm-directed lead generation;
enhancement of the drug discovery process by integration of structure-based drug design and combinatorial synthesis;
design of structrural combinatorial libraries that mimic biological motifs.
: combinatorial libraries
: modelling, computer & mathematical
: molecular biology
: protein engineering